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PUBCHEM-ZINC03870283

 MMsINC code: MMs03079433
Type: Neutral
Formula: C5H7NO2
SMILES:   OC(=O)C1N=CCC1
InChI:   InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: 0.05377  SlogP: 0.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140991  Sterimol/B1: 2.57214  Sterimol/B2: 2.95026  Sterimol/B3: 3.21273
  Sterimol/B4: 3.69978  Sterimol/L: 8.8428 
 
 Surface and Volume Properties
  Accessible surface: 277.389  Positive charged surface: 192.647  Negative charged surface: 84.7423  Volume: 106.125
  Hydrophobic surface: 137.003  Hydrophilic surface: 140.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03079434
PUBCHEM-ZINC03870283